polymlp-00065 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2371.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred196.png

Equation of state

../../../../_images/polymlp_eos196.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep196.png

Phonon density of states

../../../../_images/polymlp_phonon_dos196.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-4.05569

-4.0569

icsd-652876-[hcp-Mg]

-4.05569

-4.05615

icsd-648333-[Pa]

-4.05569

-4.05607

icsd-246446-[Bi(III)]

-4.05569

-4.05608

icsd-109012-[Li(cI16)]

-4.05569

-4.05121

icsd-157920-[IrV]

-4.05569

-4.05607

icsd-236858-[O8]

-4.05569

-4.05618

icsd-97742-[Sb2Te3]

-4.05569

-4.05665

icsd-76156-[bcc-W]

-4.05569

-4.05608

icsd-656457-[Po(hR1)]

-4.05569

-4.05689

icsd-43216-[Sn(tI2)]

-4.05569

-4.05608

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

-4.05568

-4.0564

icsd-31692-[Pu(mP16)]

-4.05568

-4.05663

icsd-52412-[Sc]

-4.05568

-4.05614

icsd-182587-[Nickeline-NiAs]

-4.05568

-4.05615

icsd-105489-[FeB]

-4.05567

-4.05123

icsd-644520-[N2(epsilon)]

-4.05567

-4.05688

icsd-108326-[Cr3Si]

-3.98946

-3.99096

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

-3.93413

-3.92823

icsd-280872-[Ta(tP30)]

-3.93412

-3.92823

icsd-76041-[U(beta)]

-3.93381

-3.92825

icsd-30606-[Se(beta)]

-3.90984

-3.92544

icsd-57192-[Cs(tP8)]

-3.86428

-3.86667

icsd-248474-[Pu(oF8)]

-3.85596

-3.8688

icsd-2091-[Se3S5]

-3.85351

-3.85809

icsd-189786-[Si(oS16)]

-3.84965

-3.86853

icsd-52501-[Te(mP4)]

-3.84922

-3.86779

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

-3.83365

-3.83455

icsd-653797-[Pu(mS34)]

-3.83111

-3.84792

icsd-165725-[Co(tP28)]

-3.81492

-3.82303

icsd-639810-[In]

-3.80031

-3.79807

icsd-168172-[I(Immm)]

-3.80031

-3.79807

icsd-194468-[I2]

-3.8003

-3.79874

icsd-52916-[La]

-3.78589

-3.79435

icsd-642937-[Mn(cP20)]

-3.77854

-3.78767

icsd-653381-[U]

-3.77438

-3.74786

icsd-26482-[N2(cP8)]

-3.76422

-3.77553

icsd-27249-[CO]

-3.7642

-3.77552

icsd-56897-[SmNiSb]

-3.72473

-3.7248

icsd-187431-[CaHg2]

-3.72473

-3.72479

icsd-104296-[Hg(LT)]

-3.71425

-3.71431

icsd-15535-[O2(hR2)]

-3.71425

-3.7187

icsd-108682-[Pr(hP6)]

-3.71424

-3.71432

icsd-248500-[O2(mS4)]

-3.71402

-3.71865

icsd-616526-[As]

-3.67367

-3.66891

icsd-52914-[ccp-Cu]

-3.67061

-3.66062

icsd-161381-[K(HP)]

-3.66313

-3.66299

icsd-652633-[Sm]

-3.6609

-3.65982

icsd-37090-[S6]

-3.63444

-3.63625

icsd-165132-[B28]

-3.61032

-3.61537

icsd-609832-[P(black)]

-3.58575

-3.59171

icsd-245956-[Ge]

-3.54759

-3.57079

icsd-43251-[S8(Fddd)]

-3.53812

-3.54649

icsd-24892-[N2]

-3.48681

-3.48414

icsd-189460-[MnP]

-3.45953

-3.46586

icsd-173517-[Ge(HP)]

-3.43914

-3.45277

icsd-26463-[S12]

-3.41723

-3.42195

icsd-42679-[Sb(mP4)]

-3.35789

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35633

-3.35361

icsd-653719-[Bi]

-3.35269

-3.35714

icsd-56503-[GaSb]

-3.35017

-3.35101

icsd-236662-[Sn]

-3.35014

-3.35102

icsd-162242-[Ca(III)]

-3.34784

-3.35304

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

-3.34606

-3.34505

icsd-109018-[Cs(HP)]

-3.33374

-3.3447

icsd-189436-[B(tP50)]

-3.31864

-3.32923

icsd-162256-[Ga]

-3.27812

-3.27632

icsd-28540-[H2]

-3.22173

-3.22226

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

-3.16225

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16224

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16223

-3.15997

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

-3.10014

-3.10267

icsd-653045-[Se(gamma)]

-3.06953

-3.06925

icsd-182732-[BN(P1)]

-3.06952

-3.06822

icsd-193439-[Graphite(2H)]

-3.06382

-3.06602

icsd-31170-[C(P63mc)]

-3.06382

-3.06602

icsd-62747-[B(hR12)]

-3.04475

-3.04534

icsd-88820-[Si(HP)]

-2.64969

-2.64111

icsd-167204-[Ge(hP8)]

-2.02302

-2.00991

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

-1.96983

-1.96716

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

-1.94149

-1.94573

icsd-185973-[C3N2]

-1.65118

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7833

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4579

4.4758

4.4758

2.419

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7833

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.7251

2.486

2.486

19.7532

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.9128

2.3264

4.8635

8.2118

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.4498

5.0325

5.0325

5.0325

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9669

3.608

3.608

3.608

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7833

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7833

2.8349

2.8349

2.8349

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

493.7

152.5

152.5

0.0

0.0

0.0

152.5

493.7

152.5

0.0

0.0

0.0

152.5

152.5

493.7

0.0

0.0

0.0

0.0

0.0

0.0

80.4

0.0

0.0

0.0

0.0

0.0

0.0

80.4

0.0

0.0

0.0

0.0

0.0

0.0

80.4
Elastic constants [Sn]

1

2

3

4

5

6

369.8

140.3

179.6

0.0

0.0

0.0

140.3

369.8

179.6

0.0

0.0

0.0

179.6

179.6

304.3

0.0

0.0

0.0

0.0

0.0

0.0

43.6

0.0

0.0

0.0

0.0

0.0

0.0

43.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

404.9

182.1

211.7

0.0

0.0

0.0

182.1

404.9

211.7

0.0

42.1

0.0

211.7

211.7

375.3

0.0

0.0

0.0

0.0

0.0

0.0

141.0

0.0

42.1

0.0

42.1

0.0

0.0

140.7

0.0

0.0

0.0

0.0

42.1

0.0

110.9
Elastic constants [Sm]

1

2

3

4

5

6

127.8

337.0

142.4

8.7

0.0

0.0

337.0

127.8

142.4

0.0

0.0

0.0

142.4

142.4

275.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

8.9

0.0
Elastic constants [La]

1

2

3

4

5

6

458.4

173.4

227.0

0.0

0.0

0.0

173.4

331.9

197.9

0.0

0.0

0.0

227.0

197.9

319.6

0.0

0.0

0.0

0.0

0.0

0.0

71.1

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
Elastic constants [diamond]

1

2

3

4

5

6

57.2

121.2

121.2

0.0

0.0

0.0

121.2

57.2

121.2

0.0

0.0

0.0

121.2

121.2

57.2

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

121.5

325.6

325.6

0.0

0.0

0.0

325.6

121.5

325.6

0.0

0.0

0.0

325.6

325.6

121.5

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

493.7

152.5

152.5

0.0

0.0

0.0

152.5

493.7

152.5

0.0

0.0

0.0

152.5

152.5

493.7

0.0

0.0

0.0

0.0

0.0

0.0

80.4

0.0

0.0

0.0

0.0

0.0

0.0

80.4

0.0

0.0

0.0

0.0

0.0

0.0

80.4
Elastic constants [hcp]

1

2

3

4

5

6

493.7

152.5

152.5

0.0

0.0

0.0

152.5

404.9

241.3

0.0

0.0

0.0

152.5

241.3

404.9

0.0

0.0

0.0

0.0

0.0

0.0

171.3

0.0

0.0

0.0

0.0

0.0

0.0

81.7

0.0

0.0

0.0

0.0

0.0

0.0

81.7