polymlp-00284 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2567.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred392.png

Equation of state

../../../../_images/polymlp_eos392.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep392.png

Phonon density of states

../../../../_images/polymlp_phonon_dos392.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35635

-6.35556

icsd-246446-[Bi(III)]

-6.35635

-6.35556

icsd-648333-[Pa]

-6.35635

-6.35556

icsd-43216-[Sn(tI2)]

-6.35635

-6.35556

icsd-157920-[IrV]

-6.35635

-6.35556

icsd-31829-[Graphite(3R)]

-6.35634

-6.35566

icsd-194468-[I2]

-6.35634

-6.35642

icsd-656457-[Po(hR1)]

-6.35634

-6.35568

icsd-644520-[N2(epsilon)]

-6.35634

-6.35745

icsd-97742-[Sb2Te3]

-6.35634

-6.35532

icsd-52412-[Sc]

-6.35634

-6.35641

icsd-31692-[Pu(mP16)]

-6.35633

-6.35594

icsd-109012-[Li(cI16)]

-6.35623

-6.36074

icsd-105489-[FeB]

-6.35621

-6.36097

icsd-108326-[Cr3Si]

-6.26851

-6.26901

icsd-30606-[Se(beta)]

-6.20275

-6.20598

icsd-76041-[U(beta)]

-6.18884

-6.18967

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

-6.18874

-6.18966

icsd-280872-[Ta(tP30)]

-6.18873

-6.18965

icsd-189786-[Si(oS16)]

-6.13645

-6.13875

icsd-52501-[Te(mP4)]

-6.13643

-6.13847

icsd-248474-[Pu(oF8)]

-6.13226

-6.1331

icsd-2091-[Se3S5]

-6.12584

-6.12609

icsd-57192-[Cs(tP8)]

-6.12388

-6.12375

icsd-653797-[Pu(mS34)]

-6.08703

-6.08846

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

-6.0864

-6.08647

icsd-165725-[Co(tP28)]

-6.06844

-6.06914

icsd-642937-[Mn(cP20)]

-6.03947

-6.041

icsd-639810-[In]

-6.03169

-6.03372

icsd-168172-[I(Immm)]

-6.03169

-6.03373

icsd-248500-[O2(mS4)]

-6.03168

-6.03254

icsd-26482-[N2(cP8)]

-6.03013

-6.0313

icsd-27249-[CO]

-6.03012

-6.03129

icsd-245956-[Ge]

-6.03011

-6.03124

icsd-652876-[hcp-Mg]

-5.99856

-5.99735

icsd-653381-[U]

-5.99856

-5.99735

icsd-236858-[O8]

-5.98687

-5.98831

icsd-616526-[As]

-5.98679

-5.98798

icsd-653045-[Se(gamma)]

-5.98674

-5.98792

icsd-104296-[Hg(LT)]

-5.9867

-5.9916

icsd-108682-[Pr(hP6)]

-5.98669

-5.99165

icsd-187431-[CaHg2]

-5.96187

-5.96225

icsd-56897-[SmNiSb]

-5.96187

-5.96225

icsd-52914-[ccp-Cu]

-5.92394

-5.92394

icsd-161381-[K(HP)]

-5.92326

-5.92426

icsd-652633-[Sm]

-5.9209

-5.92066

icsd-37090-[S6]

-5.90382

-5.90747

icsd-52916-[La]

-5.90193

-5.90112

icsd-165132-[B28]

-5.8716

-5.88533

icsd-42679-[Sb(mP4)]

-5.82412

-5.82394

icsd-188336-[(Ca8)xCa2]

-5.82411

-5.82498

icsd-609832-[P(black)]

-5.82411

-5.82498

icsd-43251-[S8(Fddd)]

-5.7836

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74664

-5.74741

icsd-189460-[MnP]

-5.74265

-5.74291

icsd-189436-[B(tP50)]

-5.7031

-5.7039

icsd-26463-[S12]

-5.69753

-5.7003

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

-5.68932

-5.69039

icsd-15535-[O2(hR2)]

-5.64235

-5.64276

icsd-173517-[Ge(HP)]

-5.63676

-5.63765

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

-5.63244

-5.63417

icsd-24892-[N2]

-5.63236

-5.63345

icsd-653719-[Bi]

-5.53978

-5.5398

icsd-56503-[GaSb]

-5.53977

-5.54007

icsd-236662-[Sn]

-5.53977

-5.54006

icsd-109018-[Cs(HP)]

-5.53841

-5.54151

icsd-162242-[Ca(III)]

-5.52354

-5.52431

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

-5.50127

-5.50067

icsd-162256-[Ga]

-5.44293

-5.44368

icsd-62747-[B(hR12)]

-5.4245

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37621

-5.37619

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

-5.28837

-5.28809

icsd-43211-[Po(alpha)]

-5.22713

-5.21648

icsd-109027-[Sr(HP)]

-5.22713

-5.2165

icsd-181082-[C(P1)]

-5.22713

-5.2165

icsd-28540-[H2]

-5.22712

-5.2254

icsd-182732-[BN(P1)]

-5.22709

-5.22432

icsd-31170-[C(P63mc)]

-5.14411

-5.14414

icsd-193439-[Graphite(2H)]

-5.144

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01031

-5.00871

icsd-88820-[Si(HP)]

-4.66726

-4.66789

icsd-185973-[C3N2]

-4.22853

-4.22964

icsd-167204-[Ge(hP8)]

-4.21422

-4.21625

icsd-245950-[Ge(cF136)]

-4.17747

-4.18039

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

-4.16685

-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

31.1749

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.565

5.0322

5.0322

2.6286

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5498

5.0201

5.0411

2.6297

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6745

2.9668

2.9668

18.8483

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5732

2.5727

5.3361

9.2928

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5504

5.631

5.631

5.631

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2995

2.5863

2.5863

2.5863

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4666

3.9889

3.9889

3.9889

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1749

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6486

2.5475

5.3387

4.6799

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

499.4

175.5

175.5

0.0

0.0

0.0

175.5

499.4

175.5

0.0

0.0

0.0

175.5

175.5

499.4

0.0

0.0

0.0

0.0

0.0

0.0

98.6

0.0

0.0

0.0

0.0

0.0

0.0

98.6

0.0

0.0

0.0

0.0

0.0

0.0

98.6
Elastic constants [Sn]

1

2

3

4

5

6

384.6

183.5

176.0

0.0

0.0

0.0

183.5

384.6

176.0

0.0

0.0

0.0

176.0

176.0

354.7

0.0

0.0

0.0

0.0

0.0

0.0

49.0

0.0

0.0

0.0

0.0

0.0

0.0

49.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

334.2

178.3

227.4

0.0

36.0

0.0

178.3

396.4

174.0

0.0

2.5

0.0

227.4

174.0

317.0

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

36.0

2.5

0.0

0.0

70.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

353.1

184.5

216.1

19.6

0.0

0.0

184.5

353.4

216.2

0.0

0.0

0.0

216.1

216.2

394.2

0.4

0.0

0.0

19.6

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

18.8

0.0

0.0

0.0

0.0

18.8

83.3
Elastic constants [La]

1

2

3

4

5

6

527.9

180.2

244.1

0.0

0.0

0.0

180.2

331.0

238.1

0.0

0.0

0.0

244.1

238.1

384.5

0.0

0.0

0.0

0.0

0.0

0.0

47.3

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

76.6

113.1

113.1

0.0

0.0

0.0

113.1

76.6

113.1

0.0

0.0

0.0

113.1

113.1

76.6

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

407.7

95.3

95.3

0.0

0.0

0.0

95.3

407.7

95.3

0.0

0.0

0.0

95.3

95.3

407.7

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

154.7

315.2

315.2

0.0

0.0

0.0

315.2

154.7

315.2

0.0

0.0

0.0

315.2

315.2

154.7

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

499.4

175.5

175.5

0.0

0.0

0.0

175.5

499.4

175.5

0.0

0.0

0.0

175.5

175.5

499.4

0.0

0.0

0.0

0.0

0.0

0.0

98.6

0.0

0.0

0.0

0.0

0.0

0.0

98.6

0.0

0.0

0.0

0.0

0.0

0.0

98.6
Elastic constants [hcp]

1

2

3

4

5

6

472.4

154.0

160.8

0.0

0.0

0.0

154.0

367.4

172.9

0.0

0.0

0.0

160.8

172.9

305.6

0.0

0.0

0.0

0.0

0.0

0.0

32.8

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