polymlp-00097 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2562.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred387.png

Equation of state

../../../../_images/polymlp_eos387.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep387.png

Phonon density of states

../../../../_images/polymlp_phonon_dos387.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-246446-[Bi(III)]

-6.35625

-6.35556

icsd-648333-[Pa]

-6.35625

-6.35556

icsd-43216-[Sn(tI2)]

-6.35625

-6.35556

icsd-76156-[bcc-W]

-6.35625

-6.35556

icsd-157920-[IrV]

-6.35625

-6.35556

icsd-31829-[Graphite(3R)]

-6.35625

-6.35566

icsd-194468-[I2]

-6.35625

-6.35642

icsd-656457-[Po(hR1)]

-6.35624

-6.35568

icsd-644520-[N2(epsilon)]

-6.35624

-6.35745

icsd-97742-[Sb2Te3]

-6.35624

-6.35532

icsd-52412-[Sc]

-6.35624

-6.35641

icsd-31692-[Pu(mP16)]

-6.35623

-6.35594

icsd-109012-[Li(cI16)]

-6.35613

-6.36074

icsd-105489-[FeB]

-6.35611

-6.36097

icsd-108326-[Cr3Si]

-6.26487

-6.26901

icsd-76166-[U(beta)-CrFe]

-6.19517

-6.18966

icsd-280872-[Ta(tP30)]

-6.19516

-6.18965

icsd-76041-[U(beta)]

-6.19508

-6.18967

icsd-30606-[Se(beta)]

-6.18326

-6.20598

icsd-57192-[Cs(tP8)]

-6.13268

-6.12375

icsd-248474-[Pu(oF8)]

-6.12331

-6.1331

icsd-189786-[Si(oS16)]

-6.11811

-6.13875

icsd-52501-[Te(mP4)]

-6.11777

-6.13847

icsd-2091-[Se3S5]

-6.11742

-6.12609

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.08353

-6.08647

icsd-653797-[Pu(mS34)]

-6.07881

-6.08846

icsd-165725-[Co(tP28)]

-6.0669

-6.06914

icsd-248500-[O2(mS4)]

-6.03237

-6.03254

icsd-639810-[In]

-6.03234

-6.03372

icsd-168172-[I(Immm)]

-6.03234

-6.03373

icsd-642937-[Mn(cP20)]

-6.02406

-6.041

icsd-245956-[Ge]

-6.02395

-6.03124

icsd-26482-[N2(cP8)]

-6.02395

-6.0313

icsd-27249-[CO]

-6.02394

-6.03129

icsd-652876-[hcp-Mg]

-6.00908

-5.99735

icsd-653381-[U]

-6.00907

-5.99735

icsd-236858-[O8]

-5.98502

-5.98831

icsd-616526-[As]

-5.9849

-5.98798

icsd-653045-[Se(gamma)]

-5.98481

-5.98792

icsd-104296-[Hg(LT)]

-5.9847

-5.9916

icsd-108682-[Pr(hP6)]

-5.98464

-5.99165

icsd-187431-[CaHg2]

-5.95948

-5.96225

icsd-56897-[SmNiSb]

-5.95948

-5.96225

icsd-161381-[K(HP)]

-5.91977

-5.92426

icsd-52914-[ccp-Cu]

-5.91967

-5.92394

icsd-652633-[Sm]

-5.91798

-5.92066

icsd-37090-[S6]

-5.9177

-5.90747

icsd-52916-[La]

-5.90794

-5.90112

icsd-165132-[B28]

-5.87696

-5.88533

icsd-188336-[(Ca8)xCa2]

-5.82101

-5.82498

icsd-609832-[P(black)]

-5.821

-5.82498

icsd-42679-[Sb(mP4)]

-5.82098

-5.82394

icsd-43251-[S8(Fddd)]

-5.78205

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74624

-5.74741

icsd-189460-[MnP]

-5.74128

-5.74291

icsd-189436-[B(tP50)]

-5.70209

-5.7039

icsd-26463-[S12]

-5.68778

-5.7003

icsd-182760-[C(C2/m)]

-5.68497

-5.69039

icsd-15535-[O2(hR2)]

-5.64181

-5.64276

icsd-173517-[Ge(HP)]

-5.63647

-5.63765

icsd-30101-[Wurtzite-ZnS(2H)]

-5.63342

-5.63417

icsd-24892-[N2]

-5.6327

-5.63345

icsd-236662-[Sn]

-5.53938

-5.54006

icsd-56503-[GaSb]

-5.53937

-5.54007

icsd-109018-[Cs(HP)]

-5.53758

-5.54151

icsd-653719-[Bi]

-5.53716

-5.5398

icsd-162242-[Ca(III)]

-5.52485

-5.52431

icsd-109035-[Ca.15Sn.85]

-5.50247

-5.50067

icsd-162256-[Ga]

-5.4422

-5.44368

icsd-62747-[B(hR12)]

-5.41954

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.3764

-5.37619

icsd-109028-[Bi(I4/mcm)]

-5.28783

-5.28809

icsd-43211-[Po(alpha)]

-5.22683

-5.21648

icsd-109027-[Sr(HP)]

-5.22683

-5.2165

icsd-181082-[C(P1)]

-5.22683

-5.2165

icsd-28540-[H2]

-5.22682

-5.2254

icsd-182732-[BN(P1)]

-5.22679

-5.22432

icsd-31170-[C(P63mc)]

-5.14304

-5.14414

icsd-193439-[Graphite(2H)]

-5.14288

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01007

-5.00871

icsd-88820-[Si(HP)]

-4.66752

-4.66789

icsd-185973-[C3N2]

-4.21801

-4.22964

icsd-167204-[Ge(hP8)]

-4.21362

-4.21625

icsd-245950-[Ge(cF136)]

-4.17234

-4.18039

icsd-41979-[Diamond-C(cF8)]

-4.16691

-4.16738

icsd-181908-[Si(I4/mmm)]

-4.08183

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1714

3.1472

3.1472

3.1472

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.552

5.0484

5.0484

2.6113

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.552

5.0484

5.0484

2.6113

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.489

2.9657

2.9657

18.8384

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.054

2.6097

5.3389

9.1192

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.6827

5.6324

5.6324

5.6324

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.3019

2.5864

2.5864

2.5864

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3428

3.9863

3.9863

3.9863

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1714

3.1472

3.1472

3.1472

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.5766

2.5714

5.3237

4.6443

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

448.4

173.8

173.8

0.0

0.0

0.0

173.8

448.4

173.8

0.0

0.0

0.0

173.8

173.8

448.4

0.0

0.0

0.0

0.0

0.0

0.0

103.7

0.0

0.0

0.0

0.0

0.0

0.0

103.7

0.0

0.0

0.0

0.0

0.0

0.0

103.7
Elastic constants [Sn]

1

2

3

4

5

6

411.5

129.7

189.8

0.0

0.0

0.0

129.7

411.5

189.8

0.0

0.0

0.0

189.8

189.8

351.0

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

365.1

142.4

223.4

0.0

36.4

0.0

142.4

411.5

177.1

0.0

0.0

0.0

223.4

177.1

330.2

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

36.4

0.0

0.0

0.0

79.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

299.0

172.6

181.4

21.4

0.0

0.0

172.6

299.0

181.4

0.0

0.0

0.0

181.4

181.4

280.1

0.1

0.0

0.0

21.4

0.0

0.1

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

21.3

0.0

0.0

0.0

0.0

21.3

62.4
Elastic constants [La]

1

2

3

4

5

6

419.7

161.5

206.2

0.0

0.0

0.0

161.5

291.0

191.7

0.0

0.0

0.0

206.2

191.7

308.1

0.0

0.0

0.0

0.0

0.0

0.0

49.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

124.4

116.9

116.9

0.0

0.0

0.0

116.9

124.4

116.9

0.0

0.0

0.0

116.9

116.9

124.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

342.3

135.4

135.4

0.0

0.0

0.0

135.4

342.3

135.4

0.0

0.0

0.0

135.4

135.4

342.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

114.5

270.6

270.6

0.0

0.0

0.0

270.6

114.5

270.6

0.0

0.0

0.0

270.6

270.6

114.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

448.4

173.8

173.8

0.0

0.0

0.0

173.8

448.4

173.8

0.0

0.0

0.0

173.8

173.8

448.4

0.0

0.0

0.0

0.0

0.0

0.0

103.7

0.0

0.0

0.0

0.0

0.0

0.0

103.7

0.0

0.0

0.0

0.0

0.0

0.0

103.7
Elastic constants [hcp]

1

2

3

4

5

6

404.3

165.4

210.1

0.0

0.0

0.0

165.4

336.7

185.9

0.0

0.0

0.0

210.1

185.9

313.0

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0