polymlp-00192 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2564.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred389.png

Equation of state

../../../../_images/polymlp_eos389.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep389.png

Phonon density of states

../../../../_images/polymlp_phonon_dos389.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.3564

-6.35556

icsd-246446-[Bi(III)]

-6.3564

-6.35556

icsd-648333-[Pa]

-6.3564

-6.35556

icsd-43216-[Sn(tI2)]

-6.3564

-6.35556

icsd-157920-[IrV]

-6.35639

-6.35556

icsd-31829-[Graphite(3R)]

-6.35639

-6.35566

icsd-194468-[I2]

-6.35639

-6.35642

icsd-644520-[N2(epsilon)]

-6.35639

-6.35745

icsd-656457-[Po(hR1)]

-6.35639

-6.35568

icsd-52412-[Sc]

-6.35638

-6.35641

icsd-97742-[Sb2Te3]

-6.35638

-6.35532

icsd-31692-[Pu(mP16)]

-6.35637

-6.35594

icsd-109012-[Li(cI16)]

-6.35629

-6.36074

icsd-105489-[FeB]

-6.35627

-6.36097

icsd-108326-[Cr3Si]

-6.26775

-6.26901

icsd-30606-[Se(beta)]

-6.19396

-6.20598

icsd-76041-[U(beta)]

-6.18897

-6.18967

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

-6.18891

-6.18966

icsd-280872-[Ta(tP30)]

-6.1889

-6.18965

icsd-248474-[Pu(oF8)]

-6.13057

-6.1331

icsd-189786-[Si(oS16)]

-6.12953

-6.13875

icsd-52501-[Te(mP4)]

-6.12952

-6.13847

icsd-57192-[Cs(tP8)]

-6.12744

-6.12375

icsd-2091-[Se3S5]

-6.12564

-6.12609

icsd-653797-[Pu(mS34)]

-6.08759

-6.08846

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

-6.08493

-6.08647

icsd-165725-[Co(tP28)]

-6.06396

-6.06914

icsd-642937-[Mn(cP20)]

-6.0413

-6.041

icsd-639810-[In]

-6.0325

-6.03372

icsd-168172-[I(Immm)]

-6.03249

-6.03373

icsd-248500-[O2(mS4)]

-6.03249

-6.03254

icsd-26482-[N2(cP8)]

-6.0288

-6.0313

icsd-27249-[CO]

-6.02879

-6.03129

icsd-245956-[Ge]

-6.02878

-6.03124

icsd-653381-[U]

-6.0013

-5.99735

icsd-652876-[hcp-Mg]

-6.0013

-5.99735

icsd-236858-[O8]

-5.98636

-5.98831

icsd-616526-[As]

-5.9862

-5.98798

icsd-653045-[Se(gamma)]

-5.98614

-5.98792

icsd-104296-[Hg(LT)]

-5.98608

-5.9916

icsd-108682-[Pr(hP6)]

-5.98606

-5.99165

icsd-187431-[CaHg2]

-5.96153

-5.96225

icsd-56897-[SmNiSb]

-5.96153

-5.96225

icsd-52914-[ccp-Cu]

-5.92314

-5.92394

icsd-161381-[K(HP)]

-5.92272

-5.92426

icsd-652633-[Sm]

-5.92006

-5.92066

icsd-37090-[S6]

-5.90589

-5.90747

icsd-52916-[La]

-5.90234

-5.90112

icsd-165132-[B28]

-5.88718

-5.88533

icsd-188336-[(Ca8)xCa2]

-5.82321

-5.82498

icsd-42679-[Sb(mP4)]

-5.82321

-5.82394

icsd-609832-[P(black)]

-5.82321

-5.82498

icsd-43251-[S8(Fddd)]

-5.78331

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74423

-5.74741

icsd-189460-[MnP]

-5.74214

-5.74291

icsd-189436-[B(tP50)]

-5.70188

-5.7039

icsd-26463-[S12]

-5.69449

-5.7003

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

-5.68798

-5.69039

icsd-15535-[O2(hR2)]

-5.64195

-5.64276

icsd-173517-[Ge(HP)]

-5.6384

-5.63765

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

-5.63257

-5.63417

icsd-24892-[N2]

-5.63222

-5.63345

icsd-236662-[Sn]

-5.54008

-5.54006

icsd-56503-[GaSb]

-5.54007

-5.54007

icsd-653719-[Bi]

-5.53811

-5.5398

icsd-109018-[Cs(HP)]

-5.53706

-5.54151

icsd-162242-[Ca(III)]

-5.5224

-5.52431

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

-5.50069

-5.50067

icsd-162256-[Ga]

-5.44363

-5.44368

icsd-62747-[B(hR12)]

-5.42312

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37585

-5.37619

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

-5.28846

-5.28809

icsd-43211-[Po(alpha)]

-5.22717

-5.21648

icsd-109027-[Sr(HP)]

-5.22716

-5.2165

icsd-181082-[C(P1)]

-5.22716

-5.2165

icsd-28540-[H2]

-5.22716

-5.2254

icsd-182732-[BN(P1)]

-5.22712

-5.22432

icsd-31170-[C(P63mc)]

-5.14476

-5.14414

icsd-193439-[Graphite(2H)]

-5.14466

-5.14411

icsd-88815-[Graphite(oS16)]

-5.00984

-5.00871

icsd-88820-[Si(HP)]

-4.66609

-4.66789

icsd-185973-[C3N2]

-4.22358

-4.22964

icsd-167204-[Ge(hP8)]

-4.21459

-4.21625

icsd-245950-[Ge(cF136)]

-4.17575

-4.18039

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

-4.1671

-4.16738

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

-4.08192

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1776

3.1474

3.1474

3.1474

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5345

5.0328

5.0328

2.6268

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5345

5.0328

5.0328

2.6268

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.5787

2.9672

2.9672

18.8305

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.8392

2.566

5.3823

9.2562

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.4828

5.6303

5.6303

5.6303

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2953

2.5861

2.5861

2.5861

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4268

3.988

3.988

3.988

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1776

3.1474

3.1474

3.1474

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.728

2.5488

5.3449

4.6779

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

497.2

173.8

173.8

0.0

0.0

0.0

173.8

497.2

173.8

0.0

0.0

0.0

173.8

173.8

497.2

0.0

0.0

0.0

0.0

0.0

0.0

113.3

0.0

0.0

0.0

0.0

0.0

0.0

113.3

0.0

0.0

0.0

0.0

0.0

0.0

113.3
Elastic constants [Sn]

1

2

3

4

5

6

382.6

140.9

198.2

0.0

0.0

0.0

140.9

382.6

198.2

0.0

0.0

0.0

198.2

198.2

371.0

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

348.9

153.1

229.1

0.0

21.7

0.0

153.1

382.6

185.9

0.0

0.0

0.0

229.1

185.9

342.5

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

21.7

0.0

0.0

0.0

71.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

347.0

228.6

203.9

15.7

0.0

0.0

228.6

347.1

204.0

0.0

0.0

0.0

203.9

204.0

347.9

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

15.3

59.3
Elastic constants [La]

1

2

3

4

5

6

476.7

173.6

224.5

0.0

0.0

0.0

173.6

354.5

234.7

0.0

0.0

0.0

224.5

234.7

298.6

0.0

0.0

0.0

0.0

0.0

0.0

41.3

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

73.3

93.2

93.2

0.0

0.0

0.0

93.2

73.3

93.2

0.0

0.0

0.0

93.2

93.2

73.3

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 [sc]

1

2

3

4

5

6

415.8

102.0

102.0

0.0

0.0

0.0

102.0

415.8

102.0

0.0

0.0

0.0

102.0

102.0

415.8

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

129.1

280.8

280.8

0.0

0.0

0.0

280.8

129.1

280.8

0.0

0.0

0.0

280.8

280.8

129.1

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

497.2

173.8

173.8

0.0

0.0

0.0

173.8

497.2

173.8

0.0

0.0

0.0

173.8

173.8

497.2

0.0

0.0

0.0

0.0

0.0

0.0

113.3

0.0

0.0

0.0

0.0

0.0

0.0

113.3

0.0

0.0

0.0

0.0

0.0

0.0

113.3
Elastic constants [hcp]

1

2

3

4

5

6

469.9

165.6

165.4

0.0

0.0

0.0

165.6

381.2

225.7

0.0

0.0

0.0

165.4

225.7

307.7

0.0

0.0

0.0

0.0

0.0

0.0

25.9

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